Methyl 7-[5-[3-(5-but-3-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzofuran-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-butyl-1-benzothiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[2-[(5-butylthiophen-2-yl)methylidene]butanoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(5-hex-5-enylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[5-[3-(4-hexyl-3-methylthiophen-2-yl)-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]oct-3-enoate;methyl 7-[4-hydroxy-5-[2-methyl-3-[5-(3-methylbutyl)thiophen-2-yl]prop-2-enoyl]-6-oxopyran-2-yl]oct-3-enoate（CAS号：9027-96-7）

邻氯苯亚甲基丙二腈

基本信息

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CAS号

9027-96-7

分子式

C197H238O43S6

分子量

3486 g/mol

EINECS号

232-821-7

化学分类

基础化工原料有机化学品羧酸类

基础化工原料有机化学品酮类

基础化工原料有机化学品酯类

基础化工原料有机化学品醚类

基础化工原料有机化学品杂环化合物

医药化工医药中间体杂环中间体

精细化工产品染料和颜料有机染料

精细化工产品表面活性剂阴离子表面活性剂

实验室化学品科研化学品生化试剂

基本物理性质

溶解度

H2O: soluble1.0mg/mL, clear

SMILES

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CCCCCCC1=CSC(=C1C)C=C(C)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC2=C(C=C1)OC(=C2)C=C(C)C(=O)C3=C(C=C(OC3=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC2=C(C=C1)SC(=C2)C=C(C)C(=O)C3=C(C=C(OC3=O)C(C)CCC=CCC(=O)OC)O.CCCCC1=CC=C(S1)C=C(CC)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CC(C)CCC1=CC=C(S1)C=C(C)C(=O)C2=C(C=C(OC2=O)C(C)CCC=CCC(=O)OC)O.CC(CCC=CCC(=O)OC)C1=CC(=C(C(=O)O1)C(=O)C(=CC2=CC=C(S2)CCCCC=C)C)O.CC(CCC=CCC(=O)OC)C1=CC(=C(C(=O)O1)C(=O)C(=CC2=CC=C(S2)CCC=C)C)O

InChI

InChI=1S/C30H34O7.C30H34O6S.C29H38O6S.C28H34O6S.2C27H34O6S.C26H30O6S/c1-5-6-11-21-13-14-25-22(16-21)17-23(36-25)15-20(3)29(33)28-24(31)18-26(37-30(28)34)19(2)10-8-7-9-12-27(32)35-4;1-5-6-11-21-13-14-26-22(16-21)17-23(37-26)15-20(3)29(33)28-24(31)18-25(36-30(28)34)19(2)10-8-7-9-12-27(32)35-4;1-6-7-8-11-14-22-18-36-25(21(22)4)16-20(3)28(32)27-23(30)17-24(35-29(27)33)19(2)13-10-9-12-15-26(31)34-5;1-5-6-7-10-13-21-15-16-22(35-21)17-20(3)27(31)26-23(29)18-24(34-28(26)32)19(2)12-9-8-11-14-25(30)33-4;1-17(2)11-12-20-13-14-21(34-20)15-19(4)26(30)25-22(28)16-23(33-27(25)31)18(3)9-7-6-8-10-24(29)32-5;1-5-7-12-20-14-15-21(34-20)16-19(6-2)26(30)25-22(28)17-23(33-27(25)31)18(3)11-9-8-10-13-24(29)32-4;1-5-6-11-19-13-14-20(33-19)15-18(3)25(29)24-21(27)16-22(32-26(24)30)17(2)10-8-7-9-12-23(28)31-4/h2*7,9,13-19,31H,5-6,8,10-12H2,1-4H3;9,12,16-19,30H,6-8,10-11,13-15H2,1-5H3;5,8,11,15-19,29H,1,6-7,9-10,12-14H2,2-4H3;6,8,13-18,28H,7,9-12H2,1-5H3;8,10,14-18,28H,5-7,9,11-13H2,1-4H3;5,7,9,13-17,27H,1,6,8,10-12H2,2-4H3

InChIKey

IVFDLMWXZRCQEQ-UHFFFAOYSA-N

LogP

46.16571999999981

拓扑极性表面积

669.8100000000003 Å²

氢键供体/受体

7 / 43

复杂度

6390

安全信息

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毒性

A fine powder used in riot control because of its property of inducing acute irritation to the eyes, to any skin abrasion and to the tissues of the respiratory passages, causing coughing and nausea.